(6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate

C10H16O4 — CID 538591

IUPAC(6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate
SMILESCC(=O)OC1CC2CCC(O)C(C1)O2
InChIInChI=1S/C10H16O4/c1-6(11)13-8-4-7-2-3-9(12)10(5-8)14-7/h7-10,12H,2-5H2,1H3
InChIKeyMLRFXEHHEWPBRH-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.62
Rot. Bonds1

About (6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate

(6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate (PubChem CID 538591) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate.

Molecular Properties

Compound Name(6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate
PubChem CID538591
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate
SMILESCC(=O)OC1CC2CCC(O)C(C1)O2
InChIInChI=1S/C10H16O4/c1-6(11)13-8-4-7-2-3-9(12)10(5-8)14-7/h7-10,12H,2-5H2,1H3
InChIKeyMLRFXEHHEWPBRH-UHFFFAOYSA-N
XLogP0.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-oxabicyclo[3.3.1]nonan-2-yl acetate
CID 539323
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate
CID 142155546
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 70197099
(6-acetyloxycyclodecyl) acetate
CID 539578
[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
CID 134901795
cycloheptadecyl acetate
CID 57215828
(1S,2R,5R,6R)-9-oxabicyclo[4.2.1]nonane-2,5-diol
CID 93481856
[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate
CID 45091109
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate
CID 175678801
(4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate
CID 161130636
[(2R,6R)-6-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 6427576
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate?
The IUPAC name of (6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate (CID 538591) is (6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate.
What is the SMILES notation for (6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate?
The canonical SMILES for (6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate is CC(=O)OC1CC2CCC(O)C(C1)O2.
What is the InChIKey of (6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate?
The InChIKey is MLRFXEHHEWPBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-6(11)13-8-4-7-2-3-9(12)10(5-8)14-7/h7-10,12H,2-5H2,1H3.
What are the key properties of (6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate?
(6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate has a molecular weight of 200.23 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-9-oxabicyclo[3.3.1]nonan-3-yl) acetate is sourced from PubChem (CID 538591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).